2,3,6-Trimethylphenol - ≥98%(GC) , CAS No.2416-94-6

CAS: 2416-94-6 Cat. No.: T162267 Formula: C₉H₁₂O Peso molecolare: 136.19 Numero EC: 219-330-3 PubChem CID: 17016

GRADE & PURITY ≥98%(GC)

Synonyms

1-Hydroxy-2,3,6-trimethylbenzene | 3-Hydroxypseudocumene

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinonimi

1-Hydroxy-2,3,6-trimethylbenzene | 3-Hydroxypseudocumene

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Room temperature,Argon charged

Spedito in

Normal

Purezza

≥98%(GC)

Nomi e identificatori

Pubchem Sid

488182327

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182327

Sorrisi canonici

CC1=C(C(=C(C=C1)C)O)C

IUPAC Name

2,3,6-trimethylphenol

InChIKey

QQOMQLYQAXGHSU-UHFFFAOYSA-N

INCHI

1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3

Isomeri SMILES

CC1=C(C(=C(C=C1)C)O)C

PubChem CID

17016

Peso molecolare

136.19

Reaxy-Rn

2042207

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Ortho cresols
• Alternative Parents: Meta cresols 1-hydroxy-4-unsubstituted benzenoids Benzene and substituted derivatives Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-cresol - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Sensibilità: Air sensitive
• Punto di ebollizione (°C): 120°C/11mmHg(lit.)
• Punto di fusione (°C): 62 °C
• Peso molecolare: 136.190 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 136.089 Da
• Monoisotopic Mass: 136.089 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 111.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1